Gaussian 09 GINC-KIMIK2131 CBGUSER 000020361 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.41129999999993 0 1 AuxInfo=1/0/N:9,8,6,7,10,1,2,3,5,4/E:(6,7,8)/rA:17ClClClOOCCCCCHHHHHHH/rB:;;;;s4;s4s5;s5s6;s6;s1s2s3s7;s6;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6410.inp" -scrdir="/scratch/" chk=000020361.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000020361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 16 16 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 6 7 7 8 8 9 11 10 12 13 14 15 16 17 1.7765 1.7764 1.7763 1.4292 1.4339 1.4345 1.4284 1.5096 1.5135 1.0969 1.5164 1.0972 1.0933 1.0939 1.0938 1.0955 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 6 7 4 4 4 8 8 9 4 4 4 5 5 10 5 5 5 6 6 13 6 6 6 15 15 16 1 1 1 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 8 8 9 11 9 11 11 5 10 12 10 12 12 6 13 14 13 14 14 15 16 17 16 17 17 2 3 7 3 7 7 104.1034 104.6739 102.7328 110.6561 107.6688 113.9801 110.8719 110.5167 109.9477 109.3541 108.1207 109.9295 107.6755 111.7763 103.2475 109.8336 109.7887 113.4314 112.4044 108.0431 111.2503 111.0934 110.2995 108.7903 108.7348 106.5265 110.0898 110.1048 108.8415 110.0948 108.8343 108.8397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 7 7 7 6 6 6 8 8 8 7 7 7 4 4 4 9 9 9 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 5 5 5 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 9 11 5 10 12 4 10 12 6 13 14 5 13 14 5 13 14 5 13 14 15 16 17 15 16 17 15 16 17 1 2 3 1 2 3 1 2 3 33.2858 155.3234 -83.8 -16.0719 -136.8573 101.227 -9.1794 111.2589 -126.7552 29.2746 -92.0038 149.3303 -39.5294 79.2817 -157.7756 -159.2866 -40.4754 82.4672 75.2534 -165.9355 -42.9928 -177.8427 -56.4816 61.4075 -62.6611 58.7 176.5891 62.9867 -175.6522 -57.7631 -179.201 -59.2098 60.7864 60.0025 179.9937 -60.0101 -59.5112 60.48 -179.5238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 98 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 17619 LenC2= 3420 LenP2D= 11105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.55D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00539 0.00566 0.01024 0.03759 0.04470 0.05082 0.05710 0.05750 0.05801 0.05854 0.07599 0.08572 0.08621 0.09159 0.09517 0.10722 0.11190 0.14230 0.15975 0.16013 0.16186 0.17779 0.20361 0.21401 0.23157 0.25062 0.26099 0.26778 0.28077 0.28805 0.29477 0.31064 0.32767 0.33832 0.34114 0.34211 0.34260 0.34346 0.34413 0.34679 0.36728 0.38566 0.39931 0.41568 RFO step: Lambda=-1.90232913D-07. 1 2 0.00093689 0.00000088 0.00000594 0.00000590 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 3.51584 3.51914 3.51347 2.84353 2.74015 2.74991 2.81244 2.91560 2.88262 2.09291 2.95788 2.09260 2.08774 2.07985 2.08916 2.08494 2.08394 1.88896 1.86586 1.79637 1.89478 1.86712 2.01710 1.93106 1.94531 1.89422 1.91281 1.95227 1.95880 1.88097 1.86537 1.81116 1.92149 1.85480 1.95161 1.98424 1.93354 1.92443 1.92816 1.92808 1.90221 1.88764 1.89244 1.89608 1.90881 1.89340 1.91010 1.89831 1.95618 0.36336 2.50961 -1.67222 -0.05743 -2.20210 2.01550 -0.29024 1.82639 -2.40760 0.50848 -1.58262 2.60573 -0.52520 1.54528 -2.53228 -2.58743 -0.51695 1.68867 1.46432 -2.74839 -0.54276 3.13426 -1.04518 1.04873 -1.14220 0.96153 3.05544 1.08212 -3.09733 -1.00342 -3.12771 -1.06825 1.04608 1.04955 3.10901 -1.05984 -1.00892 1.05054 -3.11831 0.00007 0.00004 0.00008 -0.00010 0.00000 -0.00005 0.00004 0.00005 0.00005 -0.00003 -0.00006 -0.00003 -0.00006 -0.00002 0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00004 -0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00006 -0.00005 0.00004 -0.00007 0.00009 0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00001 0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00018 0.00031 0.00046 -0.00058 0.00021 -0.00004 -0.00030 0.00044 -0.00002 0.00006 -0.00009 -0.00005 0.00000 0.00002 0.00004 -0.00002 -0.00001 -0.00009 0.00020 -0.00003 -0.00003 0.00048 -0.00020 -0.00006 -0.00009 0.00007 -0.00012 -0.00017 -0.00010 0.00006 0.00026 0.00006 0.00001 -0.00002 -0.00012 -0.00009 0.00016 -0.00018 0.00001 0.00014 -0.00007 -0.00006 0.00016 -0.00014 -0.00008 0.00007 0.00003 0.00017 -0.00006 0.00100 0.00075 0.00090 -0.00181 -0.00165 -0.00180 0.00179 0.00162 0.00192 -0.00117 -0.00107 -0.00125 0.00005 0.00003 0.00008 0.00021 0.00020 0.00025 0.00056 0.00054 0.00059 0.00088 0.00068 0.00099 0.00070 0.00051 0.00081 0.00037 0.00017 0.00048 0.00067 0.00064 0.00076 0.00073 0.00070 0.00083 0.00056 0.00053 0.00065 0.00007 -0.00010 0.00004 -0.00015 -0.00010 -0.00018 0.00019 0.00001 0.00023 -0.00011 -0.00030 -0.00002 -0.00012 -0.00005 0.00001 -0.00006 -0.00005 0.00020 0.00022 0.00019 0.00021 -0.00019 -0.00015 -0.00012 0.00007 -0.00002 0.00005 0.00015 -0.00002 -0.00002 -0.00014 0.00005 0.00004 0.00000 -0.00007 -0.00019 0.00017 0.00035 -0.00024 -0.00005 0.00001 -0.00004 -0.00004 -0.00001 -0.00009 0.00007 -0.00021 0.00032 -0.00007 -0.00078 -0.00075 -0.00066 0.00030 0.00031 0.00035 0.00034 0.00038 0.00019 -0.00086 -0.00082 -0.00104 0.00104 0.00108 0.00110 0.00074 0.00078 0.00080 0.00087 0.00091 0.00093 0.00053 0.00061 0.00038 0.00082 0.00090 0.00067 0.00059 0.00067 0.00044 -0.00064 -0.00044 -0.00053 -0.00063 -0.00043 -0.00052 -0.00051 -0.00031 -0.00040 0.00025 0.00021 0.00050 -0.00073 0.00011 -0.00023 -0.00011 0.00045 0.00022 -0.00005 -0.00038 -0.00007 -0.00011 -0.00003 0.00005 -0.00008 -0.00005 0.00015 0.00043 0.00017 0.00017 0.00029 -0.00035 -0.00018 -0.00001 0.00006 -0.00007 -0.00002 -0.00012 0.00003 0.00013 0.00012 0.00004 -0.00003 -0.00019 -0.00028 0.00033 0.00017 -0.00022 0.00009 -0.00006 -0.00010 0.00013 -0.00015 -0.00017 0.00014 -0.00017 0.00049 -0.00013 0.00023 0.00000 0.00024 -0.00151 -0.00135 -0.00145 0.00213 0.00200 0.00211 -0.00202 -0.00189 -0.00229 0.00109 0.00111 0.00118 0.00095 0.00098 0.00104 0.00143 0.00145 0.00152 0.00141 0.00129 0.00136 0.00153 0.00141 0.00148 0.00096 0.00084 0.00092 0.00004 0.00021 0.00024 0.00010 0.00027 0.00030 0.00005 0.00022 0.00025 3.51608 3.51936 3.51397 2.84280 2.74026 2.74968 2.81233 2.91605 2.88284 2.09286 2.95750 2.09253 2.08763 2.07982 2.08922 2.08486 2.08389 1.88911 1.86629 1.79654 1.89494 1.86741 2.01675 1.93088 1.94530 1.89428 1.91274 1.95225 1.95867 1.88100 1.86549 1.81128 1.92154 1.85477 1.95142 1.98397 1.93387 1.92459 1.92794 1.92817 1.90214 1.88754 1.89256 1.89593 1.90864 1.89353 1.90993 1.89880 1.95605 0.36359 2.50961 -1.67198 -0.05894 -2.20345 2.01406 -0.28811 1.82839 -2.40549 0.50646 -1.58451 2.60344 -0.52411 1.54639 -2.53110 -2.58648 -0.51598 1.68972 1.46575 -2.74693 -0.54124 3.13567 -1.04389 1.05009 -1.14068 0.96295 3.05693 1.08308 -3.09648 -1.00250 -3.12767 -1.06804 1.04633 1.04965 3.10928 -1.05954 -1.00888 1.05075 -3.11806 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000030 0.004239 0.000937 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.849457e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 6 7 7 8 8 9 11 10 12 13 14 15 16 17 1.8605 1.8623 1.8592 1.5047 1.45 1.4552 1.4883 1.5429 1.5254 1.1075 1.5652 1.1074 1.1048 1.1006 1.1055 1.1033 1.1028 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 6 7 4 4 4 8 8 9 4 4 4 5 5 10 5 5 5 6 6 13 6 6 6 15 15 16 1 1 1 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 8 8 9 11 9 11 11 5 10 12 10 12 12 6 13 14 13 14 14 15 16 17 16 17 17 2 3 7 3 7 7 108.2292 106.9061 102.9244 108.5627 106.9783 115.5713 110.6415 111.4582 108.531 109.5959 111.8568 112.2308 107.7714 106.8776 103.7717 110.0935 106.2724 111.8193 113.6887 110.7834 110.2616 110.4755 110.4709 108.9884 108.1537 108.4286 108.6372 109.3666 108.4836 109.4408 108.765 112.0811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 7 7 7 6 6 6 8 8 8 7 7 7 4 4 4 9 9 9 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 5 5 5 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 8 9 11 5 10 12 4 10 12 6 13 14 5 13 14 5 13 14 5 13 14 15 16 17 15 16 17 15 16 17 1 2 3 1 2 3 1 2 20.819 143.7902 -95.8111 -3.2903 -126.1709 115.4798 -16.6295 104.6445 -137.9453 29.1338 -90.6775 149.2971 -30.0918 88.5379 -145.0891 -148.2488 -29.6191 96.7539 83.8995 -157.4709 -31.0979 179.5801 -59.8847 60.0875 -65.4434 55.0919 175.0641 62.0009 -177.4638 -57.4917 -179.2044 -61.2063 59.9362 60.1349 178.133 -60.7245 -57.8069 60.1913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.41129999999993 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2.708777 3.884943 2.172929 3.721583 2.828678 1.103301 4.125664 3.102531 4.700892 2.517789 3.605687 1.798121 0.000000 6.632849 5.264972 4.723687 2.710155 4.480140 2.172474 4.095064 3.537024 1.102775 4.885118 2.519964 4.782812 3.750487 4.137426 1.788302 1.789591 0.000000 1.2212058 0.6120062 0.5560354 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 135 135 135 135 136 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 17619 LenC2= 3414 LenP2D= 11004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.96D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1724.46530397131 -1724.46783199082 -0.002528019507 -1724.58910806683 -0.121276076008 -1724.60802457020 -0.018916503366 -1724.62098664550 -0.012962075309 -1724.62119035093 -0.000203705426 -1724.62125503275 -0.000064681818 -1724.62125784289 -0.000002810141 -1724.62142241025 -0.000164567361 -1724.62142275552 -0.000000345271 -1724.62142263309 0.000000122430 -1724.62142286668 -0.000000233584 -1724.62142287075 -0.000000004076 -1724.62142287090 -0.000000000145 -1724.62142287094 -0.000000000041 -1724.62142287093 0.000000000007 -1724.62142287 16 1.720205891179e+03 -5.885146968133e+03 1.540919593916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418824. IVT= 77648 IEndB= 77648 NGot= 4160749568 MDV= 4114673485 LenX= 4114673485 LenY= 4114654000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30986326e+00 -1.87739867e-01 -1.17616155e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 8 8 6 6 6 6 6 1 1 1 1 1 1 1 0.026178960 -0.024753072 -0.006781316 0.014304587 0.033655958 -0.011569946 -0.005619019 0.001960263 0.039667569 0.016173288 0.020208153 0.002832227 0.013884369 -0.017425841 -0.009763557 -0.035847844 0.000115090 0.007752890 0.011110608 0.003808890 -0.022182884 -0.027315161 -0.016810104 0.014183254 0.000596939 0.008374848 0.000290413 -0.009192176 -0.000492439 -0.008338129 -0.005881498 -0.005476344 -0.007139185 0.009936197 -0.001945050 -0.005613039 -0.001604597 0.005280010 0.008245275 -0.001142768 -0.006070525 -0.003345308 -0.005404554 -0.003692560 -0.000088584 0.003023803 -0.000675178 0.005384047 -0.003201133 0.003937900 -0.003533728 0.039667569 0.013749060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1724.64145332984 -1724.64149669882 -0.000043368975 -1724.64149495952 0.000001739299 -1724.64149768649 -0.000002726971 -1724.64160049383 -0.000102807343 -1724.64160094126 -0.000000447433 -1724.64160087450 0.000000066768 -1724.64160107928 -0.000000204782 -1724.64160109298 -0.000000013703 -1724.64160109321 -0.000000000224 -1724.64160109324 -0.000000000034 -1724.64160109327 -0.000000000031 -1724.64160109 12 1.719221428851e+03 -5.827222142946e+03 1.512718799791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418824. IVT= 77648 IEndB= 77648 NGot= 4160749568 MDV= 4114673485 LenX= 4114673485 LenY= 4114654000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.726274 -100.723061 -100.722441 -18.801941 -18.796307 -10.077358 -10.038660 -9.980799 -9.968899 -9.907299 -9.205010 -9.201748 -9.201103 -7.031469 -7.028385 -7.027733 -7.016843 -7.016541 -7.013509 -7.013202 -7.012878 -7.012572 -1.017579 -0.926268 -0.856917 -0.766656 -0.762753 -0.744951 -0.664487 -0.624898 -0.564323 -0.546206 -0.489515 -0.470757 -0.452557 -0.432934 -0.418019 -0.401394 -0.392126 -0.388912 -0.364253 -0.344155 -0.319266 -0.305683 -0.304605 -0.301791 -0.293422 -0.281864 -0.278109 -0.266101 -0.244861 -0.238485 -0.090306 -0.050275 -0.045070 0.022165 0.054927 0.086389 0.096641 0.101916 0.111636 0.124617 0.137775 0.142683 0.150257 0.171069 0.181125 0.186234 0.214683 0.253986 0.263714 0.273357 0.294206 0.306740 0.321311 0.331064 0.334433 0.343007 0.364218 0.371406 0.399438 0.421999 0.436827 0.458291 0.514627 0.559745 0.592878 0.602018 0.651081 0.670337 0.693750 0.716149 0.724829 0.736095 0.761366 0.787085 0.832676 0.842757 0.876625 0.905926 0.925819 0.941125 0.950297 0.959184 0.990375 1.039415 1.051962 1.076925 1.081468 1.088549 1.120873 1.177311 1.268058 1.295680 1.673466 1.750575 5.852275 5.853789 5.867391 5.875181 5.892258 5.899559 5.902501 5.904059 5.916448 8.544990 8.709358 8.736797 22.371796 22.442424 22.509023 22.561495 22.611347 41.492074 41.521822 217.415072 217.591656 217.621340 137.016904 137.016936 137.016946 29.117152 29.116967 15.960504 15.960388 15.959957 15.957726 15.956102 21.398280 21.398274 21.398299 20.478541 20.478362 20.478407 20.497701 20.498279 20.497933 20.498411 20.497944 20.498420 2.258218 2.783509 2.286149 3.119560 3.158586 1.686483 1.767290 1.975321 1.630453 2.186591 1.349473 1.589642 1.610132 1.766477 1.975910 1.598106 1.580790 1.518970 1.337737 1.219729 1.819086 2.326534 2.322737 2.424179 2.337747 2.503259 2.536019 2.631928 2.314938 2.296731 3.051869 2.708459 2.631113 2.153403 2.212681 1.268339 1.500821 1.399350 1.845143 1.786944 1.388229 1.657305 1.969741 1.356066 1.723618 0.991367 1.561817 1.752280 1.596544 1.778587 1.525402 1.675818 2.095910 1.839011 2.102197 2.067684 2.026859 2.110248 2.212752 2.047214 1.967438 1.923008 2.376140 3.073652 3.264397 3.187634 3.190747 2.934454 3.004158 3.059597 3.186269 3.210078 2.860698 2.684332 2.848457 2.943151 3.009257 3.028421 3.444245 3.362979 3.292020 3.237370 2.951181 2.968667 2.923800 2.982161 2.785555 2.761806 2.970729 2.948744 2.855689 3.014639 5.161147 5.241514 16.523089 16.523695 16.551426 16.520554 16.514357 16.556051 16.575672 16.540770 16.515836 34.741675 34.792979 34.804619 57.405367 57.411296 57.383748 57.388228 57.383457 105.844499 105.848033 561.620284 561.812567 561.847782 1.719221428851D+03 PT647.100S 2017-04-26T21:53:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl O O C C C C C H H H H H H H 0.179508 0.181563 0.160459 -0.223351 -0.203245 -0.008782 0.095035 -0.352262 -0.711041 -0.789322 0.227777 0.291748 0.224319 0.236545 0.215811 0.233970 0.241267 0.00000 -10.07736 -10.03866 -9.98080 -9.96890 -9.90730 -9.20501 -9.20175 -9.20110 -7.03147 -7.02839 -7.02773 -7.01684 -7.01654 -7.01351 -7.01320 -7.01288 -7.01257 -1.01758 -0.92627 -0.85692 -0.76666 -0.76275 -0.74495 -0.66449 -0.62490 -0.56432 -0.54621 -0.48951 -0.47076 -0.45256 -0.43293 -0.41802 -0.40139 -0.39213 -0.38891 -0.36425 -0.34416 -0.31927 -0.30568 -0.30460 -0.30179 -0.29342 -0.28186 -0.27811 -0.26610 -0.24486 -0.23849 -0.09031 -0.05027 -0.04507 0.02216 0.05493 0.08639 0.09664 0.10192 0.11164 0.12462 0.13777 0.14268 0.15026 0.17107 0.18113 0.18623 0.21468 0.25399 0.26371 0.27336 0.29421 0.30674 0.32131 0.33106 0.33443 0.34301 0.36422 0.37141 0.39944 0.42200 0.43683 0.45829 0.51463 0.55975 0.59288 0.60202 0.65108 0.67034 0.69375 0.71615 0.72483 0.73609 0.76137 0.78709 0.83268 0.84276 0.87662 0.90593 0.92582 0.94113 0.95030 0.95918 0.99037 1.03942 1.05196 1.07692 1.08147 1.08855 1.12087 1.17731 1.26806 1.29568 1.67347 1.75058 5.85228 5.85379 5.86739 5.87518 5.89226 5.89956 5.90250 5.90406 5.91645 8.54499 8.70936 8.73680 22.37180 22.44242 22.50902 22.56150 22.61135 41.49207 41.52182 217.41507 217.59166 217.62134 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72627 -100.72306 -100.72244 -18.80194 -18.79631 -10.07736 -10.03866 -9.98080 -9.96890 -9.90730 -9.20501 -9.20175 -9.20110 -7.03147 -7.02839 -7.02773 -7.01684 -7.01654 -7.01351 -7.01320 -7.01288 -7.01257 -1.01758 -0.92627 -0.85692 -0.76666 -0.76275 -0.74495 -0.66449 -0.62490 -0.56432 -0.54621 -0.48951 -0.47076 -0.45256 -0.43293 -0.41802 -0.40139 -0.39213 -0.38891 -0.36425 -0.34416 -0.31927 -0.30568 -0.30460 -0.30179 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0.00843 -0.04447 0.00364 0.00346 0.01123 -0.31867 -0.16533 -0.42926 -0.34875 -0.56108 0.31841 -0.11256 -0.85348 0.82807 0.13368 -1.33097 0.80408 0.42467 -0.83327 -0.13497 -0.16698 -0.25561 -0.63187 0.13804 0.12442 -0.77851 -0.33467 -0.12700 0.48094 -0.31830 -0.20494 -0.19343 -0.29736 0.05698 -0.62137 -0.01923 0.00300 0.27852 0.08176 -0.06243 0.23750 -0.07848 0.15953 0.22311 -0.18650 -0.52353 -0.17382 0.64758 -0.13314 0.55163 -0.69298 0.16721 0.45054 0.97589 -0.43530 -0.35005 0.90073 1.49619 -0.74609 -0.39588 -1.38578 -0.50255 -0.36087 0.04429 0.03388 0.14803 -0.00726 0.00595 0.00998 0.01018 -0.00850 0.01403 -0.01036 0.00561 0.01123 -0.02794 -0.01804 -0.01428 -0.04960 -0.07671 0.04483 0.00746 -0.13794 -0.00948 0.00806 -0.00564 -0.00345 -0.00300 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74387 1.22396 0.97484 1.01125 1.09519 0.90813 1.79091 1.79276 1.80288 0.22839 0.22817 0.22718 0.77135 0.79565 0.92657 0.71086 0.71768 0.93850 0.74387 1.22396 0.97482 1.01133 1.09507 0.90755 1.80065 1.78539 1.80049 0.22731 0.22902 0.22741 0.89882 0.69891 0.89562 0.89315 0.58340 0.88878 0.74387 1.22397 0.97490 1.01084 1.09486 0.90771 1.80093 1.80301 1.78272 0.22731 0.22712 0.22928 0.90151 0.92867 0.66425 0.89983 0.93839 0.55475 1.13245 0.85926 0.95140 0.92067 0.93671 1.11962 1.34043 0.16559 0.37090 0.46137 1.13246 0.85926 0.95491 0.90692 1.05621 1.07142 1.26679 0.27818 0.31229 0.39423 1.17452 0.81407 0.75405 0.52852 0.76240 0.83467 0.93172 0.03612 0.03433 0.13622 1.17463 0.81398 0.76978 0.45495 0.81333 0.70658 0.94561 -0.04204 0.06921 0.16420 1.17443 0.81413 0.75093 0.61801 0.73594 0.92774 0.92338 0.08881 0.14758 0.15502 1.17421 0.81434 0.72735 0.68888 0.90956 0.90667 0.90808 0.18145 0.18257 0.19408 1.17499 0.81347 0.73116 0.95916 0.82011 0.75457 0.77992 0.17695 0.17836 0.19520 0.51700 0.25214 0.50992 0.21225 0.51180 0.26298 0.51366 0.24778 0.50683 0.28162 0.50693 0.25851 0.50787 0.24810 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl O O C C C C C H H H H H H H 0.111862 0.114441 0.086061 -0.258404 -0.232667 -0.006619 0.129767 -0.335976 -0.687181 -0.583892 0.230863 0.277826 0.225223 0.238561 0.211548 0.234559 0.244026 0.00000 -1.45883801e+00 -2.74463683e-01 -4.77537426e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7080 -0.6976 -0.1214 3.7750 -73.5110 -83.5959 -78.4213 1.8975 -2.2681 0.0460 4.9984 -5.0865 0.0881 1.8975 -2.2681 0.0460 -125.5232 -24.7895 -30.3698 -36.8184 -15.3339 -12.8173 -33.8721 -10.7784 -7.2391 -0.6334 -1747.1972 -639.0382 -440.3861 -42.1058 -13.2281 -22.8213 -14.3392 -19.8877 0.1117 -380.0793 -376.9620 -188.9675 -2.9097 -9.5187 -10.2382 0 -1724.6416011 5.697E-9 6.096E-5 3.716164,-3.7816569,0.0654929,1.4107409,-1.6862693,0.0341631 C01 [X(C5H7Cl3O2)] -1.458838 -0.2744637 -0.0477537 @ 0.000067131 -0.000018878 0.000022691 0.000040055 0.000040977 0.000002175 0.000002552 0.000041841 0.000082409 -0.000079630 -0.000080410 0.000019985 0.000088616 0.000056333 0.000018316 0.000106819 0.000099311 -0.000125041 0.000028905 -0.000024020 0.000054119 -0.000069789 -0.000109704 0.000142917 -0.000020470 0.000041371 0.000035501 -0.000136998 -0.000016356 -0.000186977 0.000017014 -0.000020327 0.000029420 -0.000026903 -0.000025249 0.000025827 -0.000002203 0.000022972 -0.000045160 0.000019974 0.000020661 -0.000029663 -0.000014923 0.000010092 0.000012937 -0.000005052 -0.000007357 -0.000042525 -0.000015097 -0.000031257 -0.000016930 198.41129999999993 AuxInfo=1/0/N:9,8,6,7,10,1,2,3,5,4/E:(6,7,8)/rA:17ClClClOOCCCCCHHHHHHH/rB:;;;;s4;s4s5;s5s6;s6;s1s2s3s7;s6;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000020361 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H7Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.41129999999993 0 1 AuxInfo=1/0/N:9,8,6,7,10,1,2,3,5,4/E:(6,7,8)/rA:17ClClClOOCCCCCHHHHHHH/rB:;;;;s4;s4s5;s5s6;s6;s1s2s3s7;s6;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7353.inp" -scrdir="/scratch/" chk=000020361-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000020361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 16 16 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000062 0.037625 0.013147 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.107158e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 870.6403131076 138 304 138 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.41129999999993 AuxInfo=1/0/N:9,8,6,7,10,1,2,3,5,4/E:(6,7,8)/rA:17ClClClOOCCCCCHHHHHHH/rB:;;;;s4;s4s5;s5s6;s6;s1s2s3s7;s6;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.023890 0.000000 3.035200 3.038021 0.000000 4.095970 3.111371 3.168830 0.000000 3.143459 4.128173 3.230433 2.358256 0.000000 5.013466 4.552581 3.777077 1.504729 2.385093 0.000000 2.785308 2.791652 2.845132 1.450023 1.455189 2.394128 0.000000 4.387443 4.874213 3.402112 2.383940 1.488281 1.542868 2.364774 0.000000 6.065977 5.180629 4.095414 2.460185 3.727800 1.525417 3.629676 2.595968 0.000000 1.860500 1.862250 1.859248 2.464742 2.508198 3.561756 1.565243 3.364738 4.425561 0.000000 5.637771 5.191271 4.809708 2.112840 2.842224 1.107521 2.918997 2.193579 2.188507 4.321237 0.000000 2.894395 2.924644 3.798314 2.127055 2.080259 3.131382 1.107356 3.213176 4.467379 2.163946 3.323881 0.000000 4.424283 4.969084 2.838379 2.893173 2.136657 2.206374 2.880604 1.104787 2.704383 3.395077 3.095774 3.891209 0.000000 5.129639 5.897494 4.418111 3.313750 2.084293 2.226267 3.242230 1.100610 3.197400 4.348798 2.438026 3.896005 1.815162 0.000000 6.867684 6.245634 4.891896 3.430492 4.263797 2.171897 4.469677 2.905077 1.105538 5.344282 2.546823 5.292851 2.973088 3.156541 0.000000 5.791471 4.886642 3.384721 2.708778 3.884944 2.172929 3.721584 2.828678 1.103301 4.125664 3.102531 4.700892 2.517790 3.605688 1.798121 0.000000 6.632849 5.264972 4.723688 2.710155 4.480140 2.172474 4.095063 3.537023 1.102775 4.885117 2.519964 4.782812 3.750488 4.137426 1.788303 1.789591 0.000000 C5H7Cl3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.41129999999993 AuxInfo=1/0/N:9,8,6,7,10,1,2,3,5,4/E:(6,7,8)/rA:17ClClClOOCCCCCHHHHHHH/rB:;;;;s4;s4s5;s5s6;s6;s1s2s3s7;s6;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 1.2212057 0.6120062 0.5560355 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 17619 LenC2= 3414 LenP2D= 11004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.96D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 135 135 135 136 136 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1724.48581835614 -1724.12523766022 0.360580695916 -1724.56216496755 -0.436927307329 -1724.58794019562 -0.025775228069 -1724.63578201824 -0.047841822627 -1724.64099366266 -0.005211644419 -1724.64148996952 -0.000496306854 -1724.64151511807 -0.000025148556 -1724.64151575629 -0.000000638217 -1724.64159069114 -0.000074934851 -1724.64159117331 -0.000000482170 -1724.64159097827 0.000000195040 -1724.64159131266 -0.000000334392 -1724.64159132204 -0.000000009375 -1724.64159132231 -0.000000000274 -1724.64159132234 -0.000000000025 -1724.64159132234 0.000000000002 -1724.64159132 17 1.719221567790e+03 -5.827222471077e+03 1.512718998858e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419048. IVT= 77872 IEndB= 77872 NGot= 4160749568 MDV= 4114673261 LenX= 4114673261 LenY= 4114653776 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749256 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346457. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.28D-15 1.85D-09 XBig12= 1.19D+02 3.68D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.28D-15 1.85D-09 XBig12= 3.38D+01 6.89D-01. 51 vectors produced by pass 2 Test12= 8.28D-15 1.85D-09 XBig12= 2.72D-01 8.72D-02. 51 vectors produced by pass 3 Test12= 8.28D-15 1.85D-09 XBig12= 3.51D-04 2.55D-03. 39 vectors produced by pass 4 Test12= 8.28D-15 1.85D-09 XBig12= 1.14D-07 4.13D-05. 4 vectors produced by pass 5 Test12= 8.28D-15 1.85D-09 XBig12= 2.14D-11 5.23D-07. 3 vectors produced by pass 6 Test12= 8.28D-15 1.85D-09 XBig12= 5.11D-15 8.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 250 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.226 -1.766 86.356 -9.014 -2.254 75.728 149.468 -5.490 162.308 -24.011 -7.895 136.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT349.600S 2017-04-26T21:54:06.000+02:00 -100.72626 -100.72306 -100.72243 -18.80194 -18.79631 -10.07735 -10.03866 -9.98080 -9.96889 -9.90730 -9.20500 -9.20175 -9.20109 -7.03146 -7.02839 -7.02772 -7.01683 -7.01653 -7.01351 -7.01320 -7.01287 -7.01256 -1.01758 -0.92627 -0.85691 -0.76665 -0.76275 -0.74495 -0.66449 -0.62490 -0.56432 -0.54620 -0.48951 -0.47076 -0.45256 -0.43293 -0.41802 -0.40139 -0.39213 -0.38891 -0.36426 -0.34416 -0.31927 -0.30568 -0.30460 -0.30179 -0.29342 -0.28186 -0.27811 -0.26610 -0.24486 -0.23849 -0.09030 -0.05028 -0.04507 0.02217 0.05493 0.08639 0.09664 0.10192 0.11164 0.12462 0.13778 0.14268 0.15026 0.17107 0.18112 0.18623 0.21468 0.25398 0.26372 0.27336 0.29421 0.30674 0.32131 0.33107 0.33443 0.34301 0.36423 0.37141 0.39944 0.42200 0.43685 0.45829 0.51463 0.55974 0.59287 0.60201 0.65108 0.67033 0.69375 0.71610 0.72483 0.73611 0.76136 0.78709 0.83268 0.84276 0.87662 0.90594 0.92584 0.94114 0.95030 0.95920 0.99038 1.03941 1.05196 1.07693 1.08147 1.08855 1.12088 1.17731 1.26806 1.29568 1.67347 1.75058 5.85229 5.85378 5.86739 5.87518 5.89225 5.89957 5.90251 5.90406 5.91646 8.54499 8.70936 8.73680 22.37180 22.44242 22.50902 22.56150 22.61134 41.49208 41.52182 217.41508 217.59166 217.62135 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl O O C C C C C H H H H H H H 0.111877 0.114427 0.086049 -0.258443 -0.232699 -0.006655 0.129847 -0.335876 -0.687148 -0.583898 0.230867 0.277823 0.225187 0.238543 0.211541 0.234530 0.244028 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl O O C C C C C 0.111877 0.114427 0.086049 -0.258443 -0.232699 0.224212 0.407670 0.127854 0.002952 -0.583898 0.00000 -1.46999522e+00 -2.08928118e-01 -4.07441081e-02 1.01226421e+02 -1.76643261e+00 8.63558180e+01 -9.01448967e+00 -2.25369345e+00 7.57278314e+01 -12.9194 -12.1844 -0.0029 -0.0023 -0.0022 3.7859 45.7482 63.0288 133.5403 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.6545 62.9291 133.5151 167.4880 185.1559 199.2943 226.5180 237.2128 267.6506 293.0720 360.6663 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